Tuning the N‧ ‧ ‧ H H-bonding strength in Triazine-(HF)n(HCl)3-n (n=0-3) complexes

In this project, the strength of N‧ ‧ ‧ H hydrogen bond was investigated in Triazine-(HF)n(HCl)3-n (n= 0-3) complexes by quantum chemical calculations. All the structures were optimized at M062X/6-311++G(d,p) level of theory. In order to clarify the characteristics of the interaction and better explanation of the geometrical changes and bonding parameters in the under study complexes, different population analyses were carried out. The energy analysis indicating that binding energy decreases when the Cl atoms increases. Additionally, the areas with positive and negative electrostatic potentials were determined by using molecular electrostatic potential (MEP). According to the obtained results, the stronger N‧ ‧ ‧ H hydrogen bond leads to increase in the electrostatic potential in the center of Triazine ring.

کلیدواژه ها:

Hydrogen bonding ، MEP ، Triazine ، NBO ، AIM